12,52,92-tris((3-(bromomethyl)benzyl)oxy)-15,35,55,75,95,115-hexa-tert-butyl-32,72,112-trimethoxy-1,3,5,7,9,11(1,3)-hexabenzenacyclododecaphane | 1338642-64-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 12,52,92-tris((3-(bromomethyl)benzyl)oxy)-15,35,55,75,95,115-hexa-tert-butyl-32,72,112-trimethoxy-1,3,5,7,9,11(1,3)-hexabenzenacyclododecaphane
• CAS: 1338642-64-0
• 化学式: C₉₃H₁₁₁Br₃O₆
• 分子量: 1564.61
• InChiKey: AJLKRBWPXMOQDO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  24.78
• 重原子数：
  102.0
• 可旋转键数：
  15.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  55.38
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  三(2-氨基乙基)胺 、 12,52,92-tris((3-(bromomethyl)benzyl)oxy)-15,35,55,75,95,115-hexa-tert-butyl-32,72,112-trimethoxy-1,3,5,7,9,11(1,3)-hexabenzenacyclododecaphane 在 sodium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 120.0h， 以42%的产率得到
  参考文献：
  名称：

  Synthesis of “Two-Story” Calix[6]aza-Cryptands

  摘要：

  The first four members of a new family of C-3v-symmetrical "two-story" calix[6]aza-cryptands have been synthesized. These large funnel shaped aza-ligands are formed through introduction of three aromatic arms as spacers onto the small rim of a callx[6]arene and subsequently capped with the tripodal aza caps tacn [1,3,5-triazacyclononane] or tren [tris(aminoethyl)amine]. A key feature for an efficient final 1:1 macrocyclization appears to be an adequate geometrical fit between the extended calixarene scaffold and the aza caps.

  DOI：

  10.1021/ol202380q
• 作为产物：
  描述：

  在 三溴化磷 作用下， 以 二氯甲烷 为溶剂， 反应 2.5h， 以95%的产率得到12,52,92-tris((3-(bromomethyl)benzyl)oxy)-15,35,55,75,95,115-hexa-tert-butyl-32,72,112-trimethoxy-1,3,5,7,9,11(1,3)-hexabenzenacyclododecaphane
  参考文献：
  名称：

  Synthesis of “Two-Story” Calix[6]aza-Cryptands

  摘要：

  The first four members of a new family of C-3v-symmetrical "two-story" calix[6]aza-cryptands have been synthesized. These large funnel shaped aza-ligands are formed through introduction of three aromatic arms as spacers onto the small rim of a callx[6]arene and subsequently capped with the tripodal aza caps tacn [1,3,5-triazacyclononane] or tren [tris(aminoethyl)amine]. A key feature for an efficient final 1:1 macrocyclization appears to be an adequate geometrical fit between the extended calixarene scaffold and the aza caps.

  DOI：

  10.1021/ol202380q